methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate

C34H39N3O4 — CID 175303960

IUPACmethyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)C1CN(C(=O)[C@H]2CCN2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H39N3O4/c1-24(2)30(33(40)41-4)35(3)31(38)25-22-36(23-25)32(39)29-20-21-37(29)34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24-25,29-30H,20-23H2,1-4H3/t29-,30+/m1/s1
InChIKeyBJAPIUUZPADJRG-IHLOFXLRSA-N
MW553.70 g/mol
LogP4.17
Rot. Bonds9

About methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate (PubChem CID 175303960) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate
PubChem CID175303960
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)C1CN(C(=O)[C@H]2CCN2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H39N3O4/c1-24(2)30(33(40)41-4)35(3)31(38)25-22-36(23-25)32(39)29-20-21-37(29)34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24-25,29-30H,20-23H2,1-4H3/t29-,30+/m1/s1
InChIKeyBJAPIUUZPADJRG-IHLOFXLRSA-N
XLogP4.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-tritylazetidine-2-carboxylate
CID 22328406
3-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 175201539
methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate
CID 175396470
methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate
CID 175303983
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981
2-[(3S)-2-methyl-4-oxopentan-3-yl]-7-[(2R)-1-tritylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 174092322
(3S)-1-N-[(2R)-3-methyl-3-phenylbutan-2-yl]pyrrolidine-1,3-dicarboxamide
CID 95310200
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
methyl 3-cyclopropyl-3-hydroxy-2-methyl-3-phenylpropanoate
CID 62393481
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate (CID 175303960) is methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)C1CN(C(=O)[C@H]2CCN2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate?
The InChIKey is BJAPIUUZPADJRG-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-24(2)30(33(40)41-4)35(3)31(38)25-22-36(23-25)32(39)29-20-21-37(29)34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24-25,29-30H,20-23H2,1-4H3/t29-,30+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate has a molecular weight of 553.70 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 175303960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).